7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one

C13H15BN2O3 — CID 175441158

IUPAC7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one
SMILESCn1c(=O)cnc2ccc(B3OCC(C)(C)O3)cc21
InChIInChI=1S/C13H15BN2O3/c1-13(2)8-18-14(19-13)9-4-5-10-11(6-9)16(3)12(17)7-15-10/h4-7H,8H2,1-3H3
InChIKeyLFCVQTHXPHYNTB-UHFFFAOYSA-N
MW258.09 g/mol
LogP0.45
Rot. Bonds1

About 7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one

7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one (PubChem CID 175441158) has the molecular formula C13H15BN2O3 and a molecular weight of 258.09 g/mol. Its IUPAC name is 7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one.

Molecular Properties

Compound Name7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one
PubChem CID175441158
Molecular FormulaC13H15BN2O3
Molecular Weight258.09 g/mol
Exact Mass258.12
IUPAC Name7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one
SMILESCn1c(=O)cnc2ccc(B3OCC(C)(C)O3)cc21
InChIInChI=1S/C13H15BN2O3/c1-13(2)8-18-14(19-13)9-4-5-10-11(6-9)16(3)12(17)7-15-10/h4-7H,8H2,1-3H3
InChIKeyLFCVQTHXPHYNTB-UHFFFAOYSA-N
XLogP0.45
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one?
The IUPAC name of 7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one (CID 175441158) is 7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one.
What is the SMILES notation for 7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one?
The canonical SMILES for 7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one is Cn1c(=O)cnc2ccc(B3OCC(C)(C)O3)cc21.
What is the InChIKey of 7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one?
The InChIKey is LFCVQTHXPHYNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BN2O3/c1-13(2)8-18-14(19-13)9-4-5-10-11(6-9)16(3)12(17)7-15-10/h4-7H,8H2,1-3H3.
What are the key properties of 7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one?
7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one has a molecular weight of 258.09 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one is sourced from PubChem (CID 175441158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).